2-(furan-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

• ChemBase ID: 73424
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N1C(c2ccco2)CCNc2ccccc12
• Canonical SMILES: c1coc(c1)C1CCNc2c(N1)cccc2
• InChI: InChI=1S/C13H14N2O/c1-2-5-11-10(4-1)14-8-7-12(15-11)13-6-3-9-16-13/h1-6,9,12,14-15H,7-8H2
• InChIKey: GFIUPJNYBUXKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-(furan-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
• Synonyms: 2-(Fur-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

Database IDs

• CAS Number: 394655-13-1
• MDL Number: MFCD06245353
• PubChem SID: 162038344
• PubChem CID: 2771649

CALCULATED PROPERTIES

• Acid pKa: 17.771406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.515566
• LogD (pH = 7.4): 1.6497132
• Log P: 1.6517237
• Molar Refractivity: 66.0157 cm^3
• Polarizability: 23.858486 Å^3
• Polar Surface Area: 37.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant